DFT B3-LYP/3-21G geometry optimisation and effective charge values calculations for azodiazaphenanthrenes and acylaminodiazaphenanthrenes

For four azodiazaphenanthrenes 1–4 and three acylaminodiazaphenanthrenes 5–7 the geometry was optimised and their effective charge and dipole moment values were calculated using DFT B3-LYP/3-21G method. For 5–7 the results have been compared with those obtained by AM1 method. The UV experimental values of 1–4 are presented. With the use of DFT B3-LYP/6-31G∗∗ optimised geometry the simulation of UV spectra of 5–7 by AM1 and ZINDO/S methods was made and correlations with experimental UV values have been performed.